3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal

C19H27NO5S — CID 142303248

IUPAC3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal
SMILESC#CCOCCOCCOCCOc1ccc(C(CC=O)SCN)cc1
InChIInChI=1S/C19H27NO5S/c1-2-9-22-10-11-23-12-13-24-14-15-25-18-5-3-17(4-6-18)19(7-8-21)26-16-20/h1,3-6,8,19H,7,9-16,20H2
InChIKeySQXWCWKGNBQINJ-UHFFFAOYSA-N
MW381.49 g/mol
LogP2.03
Rot. Bonds16

About 3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal

3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal (PubChem CID 142303248) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is 3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal.

Molecular Properties

Compound Name3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal
PubChem CID142303248
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal
SMILESC#CCOCCOCCOCCOc1ccc(C(CC=O)SCN)cc1
InChIInChI=1S/C19H27NO5S/c1-2-9-22-10-11-23-12-13-24-14-15-25-18-5-3-17(4-6-18)19(7-8-21)26-16-20/h1,3-6,8,19H,7,9-16,20H2
InChIKeySQXWCWKGNBQINJ-UHFFFAOYSA-N
XLogP2.03
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 53342216
1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 171646680
[4-(2-prop-2-ynoxyethoxy)phenyl]methanol
CID 155391194
2-[4-[2-(2-prop-2-ynoxyethoxy)ethoxy]phenyl]ethanol
CID 166304036
[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 131801564
2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol
CID 161230478
CID 172894425
CID 172894425
(1R)-1-(4-prop-2-ynoxyphenyl)ethanamine
CID 63367592
[4-[2-[2-[2-[4-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methanamine
CID 46222769
bis(4-prop-2-ynoxyphenyl)methanol
CID 102483655
1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 23626178
1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one
CID 58559487

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal?
The IUPAC name of 3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal (CID 142303248) is 3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal.
What is the SMILES notation for 3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal?
The canonical SMILES for 3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal is C#CCOCCOCCOCCOc1ccc(C(CC=O)SCN)cc1.
What is the InChIKey of 3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal?
The InChIKey is SQXWCWKGNBQINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-2-9-22-10-11-23-12-13-24-14-15-25-18-5-3-17(4-6-18)19(7-8-21)26-16-20/h1,3-6,8,19H,7,9-16,20H2.
What are the key properties of 3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal?
3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal has a molecular weight of 381.49 g/mol, XLogP of 2.03, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethylsulfanyl)-3-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propanal is sourced from PubChem (CID 142303248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).